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Summary Geometry Related PDB entries

DXQ

Summary

Name:	7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
Formula:	C26 H43 N7 O2
Formal charge:	0
Formula weight:	485.665 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
OpenEye OEToolkits	1.6.1	7-[3-(dimethylamino)propoxy]-6-methoxy-2-[(4S)-4-methyl-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O(c3cc2nc(nc(NC1CCN(C)CC1)c2cc3OC)N4CCCN(C)CC4)CCCN(C)C
SMILES_CANONICAL	CACTVS	3.352	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
SMILES	CACTVS	3.352	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
SMILES	OpenEye OEToolkits	1.7.0	CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
InChI	InChI	1.03	InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
InChIKey	InChI	1.03	XIVUGRBSBIXXJE-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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